Ab initio molecular dynamics benchmarking study of machine-learned potential energy surfaces for the HBr+ + HCl reaction

Ab initio molecular dynamics benchmarking study of machine-learned potential energy surfaces for the HBr+ + HCl reaction

Machine learning has grown in use for constructing potential energy surfaces for their ability to theoretically recreate any function given enough training as well as their fast predictive powers after being trained. When trained on ab initio data, this enables simulation of a large number of ab-ini...

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Bibliographic Details
Main Authors: Kazuumi Fujioka, Eric Lam, Brandon Loi, Rui Sun
Format: Article
Language:English
Published: Elsevier 2023-06-01
Series:Carbon Trends
Subjects:
Molecular dynamics
Ab initio molecular dynamics
Machine learning
Neural network
Kernel regression
Bimolecular reaction
Online Access:http://www.sciencedirect.com/science/article/pii/S2667056923000123

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